Citation: Xiu-Fang HOU, Chuan BAI, Ya-Lei CAO, Feng FU. Boron Group Ions Direct Conversion of Carbon and Methane into Ethylene in DFT Study[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 255-262. doi: 10.14102/j.cnki.0254–5861.2011–2453 shu

Boron Group Ions Direct Conversion of Carbon and Methane into Ethylene in DFT Study

Xiu-Fang HOU ^a,, ,
Chuan BAI ^a ,
Ya-Lei CAO ^b ,
Feng FU ^a

a.
Laboratory of Analytical Technology and Detection, College of Chemistry and Chemical Engineering, Yan'an University, Yan'an 716000, China
b.
Qiushi Honors College, Tianjin University, Tianjin 300350, China

Corresponding author: Xiu-Fang HOU, houxf1977@126.com
Received Date: 13 May 2019
Accepted Date: 5 September 2019

Fund Project: the special steady growth science and technology foundation of Yanan Science and Technology Bureau 2017WZZ-08the doctoral research program YDBK2017-09the research program YD2016-09the research program D2018009

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In this study, density functional theory calculations reveal how boron group ions M⁺ (M = B, Al, Ga, In, and Tl) directly convert carbon and methane into ethylene at room temperature. M⁺ reacts with the carbon atom to form the cation MC⁺. Then, the reaction of MC⁺ with methane leads to the cleavage of metal–carbon bond and the formation of CH₂CH₂ through C–C coupling, with the ion M⁺ serving as a leaving group. The cycle then begins again. The mechanism of C/CH₄ system catalyzed by five ion types is investigated herein, and the reasons for the different reactivity of five ion types are determined. The moderate strength of the Al⁺–C bond results in Al⁺ being the only appropriate catalyst of M⁺ (M = B, Al, Ga, In, and Tl) that can catalyze methane and carbon into ethylene.
- boron group ion,
- C–C coupling,
- DFT,
- ethylene
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